After conquering the atomic structure about a century ago, chemists have been largely
interested in understanding the concept of chemical bond and the formation of a molecule …

Today's quantum chemistry methods are extremely powerful but rely upon complex
quantities such as the massively multidimensional wavefunction or even the simpler electron …

The alkali metal ion affinity of guanine quadruplexes has been studied using dispersion-
corrected density functional theory (DFT-D). We have done computational investigations in …

Topologies of G-quadruplexes depend on oligonucleotide sequences and on environmental
factors, and the diversity of G-quadruplex topologies complicates investigation of functions of …

Drug–drug interactions occur when two or more molecules interact, potentially altering their
effectiveness and cause adverse effect to human health. Caffeine is known to interact with …

Cations are known to mediate diverse interactions in nucleic acids duplexes but they are
critical in the arrangement of four-stranded structures. Here, we use all-atom molecular …

The guanine nucleobase can self‐assemble into tetrameric or ribbon structures on surfaces
or in solution. The origin for the occurrence of different aggregation patterns has not yet …

In this work, the ab initio fragment molecular orbital (FMO) method was applied to calculate
and analyze the binding energy of two biscarbene-Au (I) derivatives,[Au (9-methylcaffein-8 …

Polarization and charge transfer strongly characterize the ligand-receptor interaction when
metal atoms are present, as for the Au (I)-biscarbene/DNA G-quadruplex complexes. In a …

Synthetic analogs of natural nucleotides have long been utilized for structural studies of
canonical and noncanonical nucleic acids, including the extensively investigated …